1-[2-(aminomethyl)phenyl]-2-nitroethanol

C9H12N2O3 — CID 152641794

IUPAC1-[2-(aminomethyl)phenyl]-2-nitroethanol
SMILESNCc1ccccc1C(O)C[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3/c10-5-7-3-1-2-4-8(7)9(12)6-11(13)14/h1-4,9,12H,5-6,10H2
InChIKeyZFSMTXZEQODWPW-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.46
Rot. Bonds4

About 1-[2-(aminomethyl)phenyl]-2-nitroethanol

1-[2-(aminomethyl)phenyl]-2-nitroethanol (PubChem CID 152641794) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-2-nitroethanol.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-2-nitroethanol
PubChem CID152641794
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-[2-(aminomethyl)phenyl]-2-nitroethanol
SMILESNCc1ccccc1C(O)C[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3/c10-5-7-3-1-2-4-8(7)9(12)6-11(13)14/h1-4,9,12H,5-6,10H2
InChIKeyZFSMTXZEQODWPW-UHFFFAOYSA-N
XLogP0.46
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
methyl (2R,3S)-3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanoate
CID 150198821
[2-[(1R)-2-nitro-1-phenylethyl]phenyl]methanol
CID 71367990
3-[2-(aminomethyl)phenyl]-2,3-dihydroxypropanamide
CID 171867891
2-amino-1-[2-(aminomethyl)phenyl]propan-1-ol
CID 174502145
[2-(difluoromethyl)phenyl]methanamine
CID 71306246
2-nitro-1-pyren-1-ylethanol
CID 50899215
(1R)-2-nitro-1-thiophen-2-ylethanol
CID 687342
2,4-bis[2-(aminomethyl)phenyl]-1,5-difluoropentan-3-one
CID 152610483
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
1-(4-iodophenyl)-2-nitroethanol
CID 101345465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-2-nitroethanol?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-2-nitroethanol (CID 152641794) is 1-[2-(aminomethyl)phenyl]-2-nitroethanol.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-2-nitroethanol?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-2-nitroethanol is NCc1ccccc1C(O)C[N+](=O)[O-].
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-2-nitroethanol?
The InChIKey is ZFSMTXZEQODWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c10-5-7-3-1-2-4-8(7)9(12)6-11(13)14/h1-4,9,12H,5-6,10H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-2-nitroethanol?
1-[2-(aminomethyl)phenyl]-2-nitroethanol has a molecular weight of 196.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-2-nitroethanol is sourced from PubChem (CID 152641794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).